3-{7-acetyl-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl acetate
Chemical Structure Depiction of
3-{7-acetyl-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl acetate
3-{7-acetyl-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl acetate
Compound characteristics
| Compound ID: | 4896-4079 |
| Compound Name: | 3-{7-acetyl-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl acetate |
| Molecular Weight: | 448.5 |
| Molecular Formula: | C23 H20 N4 O4 S |
| Smiles: | CC(N1C(c2cccc(c2)OC(C)=O)Oc2c(c3ccccc13)nnc(n2)SCC=C)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.2474 |
| logD: | 3.2474 |
| logSw: | -3.8018 |
| Hydrogen bond acceptors count: | 10 |
| Polar surface area: | 75.39 |
| InChI Key: | YHJOUIJGFKSRQD-QFIPXVFZSA-N |